Platinum(Pt)-based noble metal catalysts(PGMs)are the most widely used commercial catalysts,but they have the problems of high cost,low reserves,and susceptibility to small-molecule toxicity.Transition metal oxides(TM...Platinum(Pt)-based noble metal catalysts(PGMs)are the most widely used commercial catalysts,but they have the problems of high cost,low reserves,and susceptibility to small-molecule toxicity.Transition metal oxides(TMOs)are regarded as potential substitutes for PGMs because of their stability in oxidizing environments and excellent catalytic performance.In this study,comprehensive investigation into the influence of elastic strains on the adsorption energies of carbon(C),hydrogen(H)and oxygen(O)on TMOs was conducted.Based on density functional theory(DFT)calculations,these effects in both tetragonal structures(PtO_(2),PdO_(2))and hexagonal structures(ZnO,CdO),along with their respective transition metals were systematically explored.It was identified that the optimal adsorption sites on metal oxides pinpointed the top of oxygen or the top of metal atom,while face-centered cubic(FCC)and hexagonal close-packed(HCP)holes were preferred for the transition metals.Furthermore,under the influence of elastic strains,the results demonstrated significant disparities in the adsorption energies of H and O between oxides and transition metals.Despite these differences,the effect of elastic strains on the adsorption energies of C,H and O on TMOs mirrored those on transition metals:adsorption energies increased under compressive strains,indicating weaker adsorption,and decreased under tension strains,indicating stronger adsorption.This behavior was rationalized based on the d-band model for adsorption atop a metallic atom or the p-band model for adsorption atop an oxygen atom.Consequently,elastic strains present a promising avenue for tailoring the catalytic properties of TMOs.展开更多
The high-resolution nonlinear simultaneous inversion of petrophysical parameters is based on Bayesian statistics and combines petrophysics with geostatistical a priori information. We used the fast Fourier transform–...The high-resolution nonlinear simultaneous inversion of petrophysical parameters is based on Bayesian statistics and combines petrophysics with geostatistical a priori information. We used the fast Fourier transform–moving average（FFT–MA） and gradual deformation method（GDM） to obtain a reasonable variogram by using structural analysis and geostatistical a priori information of petrophysical parameters. Subsequently, we constructed the likelihood function according to the statistical petrophysical model. Finally, we used the Metropolis algorithm to sample the posteriori probability density and complete the inversion of the petrophysical parameters. We used the proposed method to process data from an oil fi eld in China and found good match between inversion and real data with high-resolution. In addition, the direct inversion of petrophysical parameters avoids the error accumulation and decreases the uncertainty, and increases the computational effi ciency.展开更多
The electronic property of pyrite supercell containing As,Se,Te,Co or Ni hetero atoms were calculated using density functional theory（DFT）,and the reactivities of pyrite with oxygen and xanthate were discussed by fr...The electronic property of pyrite supercell containing As,Se,Te,Co or Ni hetero atoms were calculated using density functional theory（DFT）,and the reactivities of pyrite with oxygen and xanthate were discussed by frontier orbital methods.The cell volume expands due to the presence of impurity.Co and Ni mainly affect the bands near Fermi levels,while As mainly affects the shallow and deep valence bands,and Se and Te mainly affect the deep valence bands.Electronic density analysis suggests that there exists a strong covalent interaction between hetero atom and its surrounding atoms.By frontier orbital calculation,it is suggested that As,Co and Ni have greater influence on the HOMO and LUMO of pyrite than Se and Te.In addition,pyrite containing As,Co or Ni is easier to oxidize by oxygen than pyrite containing Se or Te,and pyrite containing Co or Ni has greater interaction with collector.These are in agreement with the observed pyrite practice.展开更多
Mechanical reliability prediction (MRP) is an important task of mechanical reliability design. In the initial design stage (IDS), the lack of reliability data and some fuzzy characteristics of MRP make this work hardn...Mechanical reliability prediction (MRP) is an important task of mechanical reliability design. In the initial design stage (IDS), the lack of reliability data and some fuzzy characteristics of MRP make this work hardness. Because fuzzy synthetical assessment (FSA) can well utilize expert′s experience and fuzzy data, it is used to assess the influence factors of reliability. On the basis of the assessed results, the predicted value of reliability is inferred by the fuzzy inference system (FIS). This approach particularly suits to predict the reliability of complex machinery (including other products) in IDS, so that it can remedy some defects of the existing methods. An example is discussed to interpret how to utilize it.展开更多
The limestone region in southwestern Guangxi contains the most typical karst landforms in the world. Due to their destruction, the original forests mainly survive in nature reserves in the form of fragmented areas. Fr...The limestone region in southwestern Guangxi contains the most typical karst landforms in the world. Due to their destruction, the original forests mainly survive in nature reserves in the form of fragmented areas. From June 2009 to September 2010 we conducted an investigation of 13 relatively isolated habitats or sites, selected from each of the 13 nature reserves in southwestern Guangxi, with the least amount of anthropological activity and the largest presence of the original vegetation, in order to study the distribution of birds on forest fragments. The distribution patterns of the birds and the factors which affect them were analyzed by using the 'BINMATNEST' software and the Spearman’s rank correlation analysis, to determine: 1) whether nested patterns of birds in the karst area of southwestern Guangxi exist or not and 2) which factors are correlated with the nested patterns and the effect of these factors on forming nested patterns. The results show that the birds had statistically significant nested patterns in the karst area and the specificity of the habitat of the birds had a significant effect on the nested patterns. We suggest possible reasons for these results, based on the characteristics of the seasonal tropical rain forests in the study area and on neutral theory. We also urgently recommend that close attention be paid to the protection of the diversity of the environment for birds in all fragmented habitats.展开更多
基金Science and Technology Commission of Shanghai Municipality(21ZR1472900,22ZR1471600)。
文摘Platinum(Pt)-based noble metal catalysts(PGMs)are the most widely used commercial catalysts,but they have the problems of high cost,low reserves,and susceptibility to small-molecule toxicity.Transition metal oxides(TMOs)are regarded as potential substitutes for PGMs because of their stability in oxidizing environments and excellent catalytic performance.In this study,comprehensive investigation into the influence of elastic strains on the adsorption energies of carbon(C),hydrogen(H)and oxygen(O)on TMOs was conducted.Based on density functional theory(DFT)calculations,these effects in both tetragonal structures(PtO_(2),PdO_(2))and hexagonal structures(ZnO,CdO),along with their respective transition metals were systematically explored.It was identified that the optimal adsorption sites on metal oxides pinpointed the top of oxygen or the top of metal atom,while face-centered cubic(FCC)and hexagonal close-packed(HCP)holes were preferred for the transition metals.Furthermore,under the influence of elastic strains,the results demonstrated significant disparities in the adsorption energies of H and O between oxides and transition metals.Despite these differences,the effect of elastic strains on the adsorption energies of C,H and O on TMOs mirrored those on transition metals:adsorption energies increased under compressive strains,indicating weaker adsorption,and decreased under tension strains,indicating stronger adsorption.This behavior was rationalized based on the d-band model for adsorption atop a metallic atom or the p-band model for adsorption atop an oxygen atom.Consequently,elastic strains present a promising avenue for tailoring the catalytic properties of TMOs.
基金sponsored by the National Basic Research Program of China(No.2013CB228604)the Major National Science and Technology Projects(No.2011ZX05009)+1 种基金the Natural Science Foundation of Shandong Province(No.ZR2011DQ013)the National Science Foundation of China(No.41204085)
文摘The high-resolution nonlinear simultaneous inversion of petrophysical parameters is based on Bayesian statistics and combines petrophysics with geostatistical a priori information. We used the fast Fourier transform–moving average（FFT–MA） and gradual deformation method（GDM） to obtain a reasonable variogram by using structural analysis and geostatistical a priori information of petrophysical parameters. Subsequently, we constructed the likelihood function according to the statistical petrophysical model. Finally, we used the Metropolis algorithm to sample the posteriori probability density and complete the inversion of the petrophysical parameters. We used the proposed method to process data from an oil fi eld in China and found good match between inversion and real data with high-resolution. In addition, the direct inversion of petrophysical parameters avoids the error accumulation and decreases the uncertainty, and increases the computational effi ciency.
基金Project (50864001) supported by the National Natural Science Foundation of China
文摘The electronic property of pyrite supercell containing As,Se,Te,Co or Ni hetero atoms were calculated using density functional theory（DFT）,and the reactivities of pyrite with oxygen and xanthate were discussed by frontier orbital methods.The cell volume expands due to the presence of impurity.Co and Ni mainly affect the bands near Fermi levels,while As mainly affects the shallow and deep valence bands,and Se and Te mainly affect the deep valence bands.Electronic density analysis suggests that there exists a strong covalent interaction between hetero atom and its surrounding atoms.By frontier orbital calculation,it is suggested that As,Co and Ni have greater influence on the HOMO and LUMO of pyrite than Se and Te.In addition,pyrite containing As,Co or Ni is easier to oxidize by oxygen than pyrite containing Se or Te,and pyrite containing Co or Ni has greater interaction with collector.These are in agreement with the observed pyrite practice.
文摘Mechanical reliability prediction (MRP) is an important task of mechanical reliability design. In the initial design stage (IDS), the lack of reliability data and some fuzzy characteristics of MRP make this work hardness. Because fuzzy synthetical assessment (FSA) can well utilize expert′s experience and fuzzy data, it is used to assess the influence factors of reliability. On the basis of the assessed results, the predicted value of reliability is inferred by the fuzzy inference system (FIS). This approach particularly suits to predict the reliability of complex machinery (including other products) in IDS, so that it can remedy some defects of the existing methods. An example is discussed to interpret how to utilize it.
基金financed by the National Nature Science Foundation of China (Grant Nos. 30970381,31172123)
文摘The limestone region in southwestern Guangxi contains the most typical karst landforms in the world. Due to their destruction, the original forests mainly survive in nature reserves in the form of fragmented areas. From June 2009 to September 2010 we conducted an investigation of 13 relatively isolated habitats or sites, selected from each of the 13 nature reserves in southwestern Guangxi, with the least amount of anthropological activity and the largest presence of the original vegetation, in order to study the distribution of birds on forest fragments. The distribution patterns of the birds and the factors which affect them were analyzed by using the 'BINMATNEST' software and the Spearman’s rank correlation analysis, to determine: 1) whether nested patterns of birds in the karst area of southwestern Guangxi exist or not and 2) which factors are correlated with the nested patterns and the effect of these factors on forming nested patterns. The results show that the birds had statistically significant nested patterns in the karst area and the specificity of the habitat of the birds had a significant effect on the nested patterns. We suggest possible reasons for these results, based on the characteristics of the seasonal tropical rain forests in the study area and on neutral theory. We also urgently recommend that close attention be paid to the protection of the diversity of the environment for birds in all fragmented habitats.
